N-cyclohexyl-2-(2-oxopiperidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 792960
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: C(=O)(N(Cc1cscc1)C1CCCCC1)CN1C(=O)CCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccsc1)CN1CCCCC1=O
• InChI: InChI=1S/C18H26N2O2S/c21-17-8-4-5-10-19(17)13-18(22)20(12-15-9-11-23-14-15)16-6-2-1-3-7-16/h9,11,14,16H,1-8,10,12-13H2
• InChIKey: YYTLYHYTEKTKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(2-oxopiperidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(2-oxopiperidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(2-oxopiperidin-1-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.39779
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5112138
• LogD (pH = 7.4): 2.5112138
• Log P: 2.5112138
• 摩尔折射率: 92.1884 cm^3
• 极化性: 35.72876 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5